Electronic structure of low-index surfaces in austenitic and martensitic phases of TiNi and TiPd alloys

The electronic, elastic, and structural properties of Ti–Pd intermetallics and associated hydrides from first principles calculations

“…In agreement with a previous ab initio study of Huang et al [28], the most energetically stable structure is found to be the monoclinic NiTi-type (B19 0 ) structure. The calculated lattice parameters for the NiTi-type structure agree well with previous ab initio calculations [28,29]. The enthalpy of formation of TiPd has been measured by direct reaction synthesis [19,[21][22][23][24] (Table 2).…”

Stability of Ni in nitinol oxide surfaces

“…Ideally, however, in order to avoid Ni release completely, it might be more appropriate to look for methods for extra fast oxidation at sufficiently high temperatures for diffusion in which a fully stabilized TiO 2 layer is formed without formation of a TiO layer, thus avoiding any Ni atoms remaining in the latter and yielding oxide layers without Ni atoms or particles. According to theoretical simulations such a procedure should indeed be possible [41,42]. On the other hand, as solute Ni in the oxide layer has been suggested to be an asset when further treatment of the wires is anticipated [11], the present conclusions can also be used to regulate the necessary treatments.…”

Oxygen Adsorption and Diffusion on NiTi Alloy (100) Surface: A Theoretical Study

“…Theoretically, NiTi alloy has been studied to understand the SMA effect and to study the electronic properties of intermetallic alloys. − However, theoretical studies on the oxidation of NiTi alloys are very rare. Kulkova et al studied the surface electronic structure of low index NiTi alloy surface, and they proposed that the Ti-terminated (100) surface should be highly reactive . By using the DVXα method, Liu and Hua et al studied the electronic interaction between the O 2 and NiTi(100) and (110) surfaces.…”